(2S)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid

• ChemBase ID: 205583
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O7/c1-10(2)18(20(26)27)23-17(25)9-22-16(24)8-14-11(3)13-6-7-15(29-5)12(4)19(13)30-21(14)28/h6-7,10,18H,8-9H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t18-/m0/s1
• InChIKey: UCYMXBUMMNNTBM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{2-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164261493
• PubChem CID: 1773728

CALCULATED PROPERTIES

• Acid pKa: 3.8049898
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.4933019
• LogD (pH = 7.4): -2.0560124
• Log P: 1.2040747
• Molar Refractivity: 107.055 cm^3
• Polarizability: 41.43623 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds